Physical chemistry INELASTIC NEUTRON-SCATTERING DENSITY-FUNCTIONAL THEORY SPIN-WAVES
T. Archer, C. D. Pemmaraju, S. Sanvito, C. Franchini, J. He, A. Filippetti, P. Delugas, D. Puggioni, V. Fiorentini, R. Tiwari and P. Majumdar, Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods, Physical Review B - Condensed Matter and Materials Physics, 84, 11, 2011, 115114
Physical Review B - Condensed Matter and Materials Physics 84 11
The magnetic properties of the transition metal monoxides MnO and NiO are investigated at equilibrium and under pressure via several advanced first-principles methods coupled with Heisenberg Hamiltonian Monte Carlo. The comparative first-principles analysis involves two promising beyond-local density functionals approaches, namely the hybrid density functional theory and the recently developed variational pseudo-self-interaction correction method, implemented with both plane-wave and atomic-orbital basis sets. The advanced functionals deliver a very satisfying rendition, curing the main drawbacks of the local functionals and improving over many other previous theoretical predictions. Furthermore, and most importantly, they convincingly demonstrate a degree of internal consistency, despite differences emerging due to methodological details (e.g., plane waves versus atomic orbitals).
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